1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid

C11H9F2NO4 — CID 117395684

IUPAC1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C11H9F2NO4/c12-7-4-6(5-8(9(7)13)14(17)18)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16)
InChIKeyWVRRQSLYXKJHIE-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.38
Rot. Bonds3

About 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid

1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid (PubChem CID 117395684) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
PubChem CID117395684
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C11H9F2NO4/c12-7-4-6(5-8(9(7)13)14(17)18)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16)
InChIKeyWVRRQSLYXKJHIE-UHFFFAOYSA-N
XLogP2.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
CID 117357181
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
CID 117114177
1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117112290
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
CID 117114337
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid (CID 117395684) is 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1.
What is the InChIKey of 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is WVRRQSLYXKJHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-7-4-6(5-8(9(7)13)14(17)18)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16).
What are the key properties of 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid?
1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 257.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117395684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).